A mixed quantum-classical semirigid vibrating rotor target approach to methane dissociation on Ni surface

Yun Xiang, Z. H. Zhang

Research output: Contribution to journalArticle

Abstract

A QC-SVRT model is presented to study molecular reaction on solid surface in which the translational motion of molecule is treated by classical mechanics. Application of this method to methane dissociation on a locally flat Ni surface is reported. This approach should be particularly useful for studying reactions or dissociations of large molecular whose total masses are typically large.

Original languageEnglish (US)
Pages (from-to)8954-8959
Number of pages6
JournalJournal of Chemical Physics
Volume118
Issue number19
DOIs
StatePublished - May 15 2003

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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